Analytic first derivatives for general coupled-cluster and configuration interaction models

Journal of Chemical Physics

Volumn 119, Issue 6, 2003, Pages 2991-3004

  Kallay, Mihaly ^a   Gauss, Jürgen ^a   Szalay, Péter G ^b  

^a JOHANNES GUTENBERG UNIVERSITY   (Germany)

^b EÖTVÖS LORÁND UNIVERSITY   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHEMICAL BONDS; ELECTRON ENERGY LEVELS; ELECTRON TRANSITIONS; FLUORINE; HYDROGEN; LAGRANGE MULTIPLIERS; MOLECULAR PHYSICS; MOLECULAR STRUCTURE; PARTIAL DIFFERENTIAL EQUATIONS; PERTURBATION TECHNIQUES; WATER;

CONFIGURATION INTERACTION THEORY; COUPLED-CLUSTER THEORY; ENERGY DERIVATIVES; QUANTUM CHEMICAL METHOD; SCHRODINGER EQUATION;

QUANTUM THEORY;

EID: 0041378200     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1589003     Document Type: Article

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